MMsINC Database Search


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MMsINC code: MMs02150553

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O

SMILES:

Clc1c(NC(=O)Nc2ccc(N3CCCCC3)cc2)cccc1Cl

InChI:

InChI=1/C18H19Cl2N3O/c19-15-5-4-6-16(17(15)20)22-18(24)21-13-7-9-14(10-8-13)23-11-2-1-3-12-23/h4-10H,1-3,11-12H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.5 kcal/mol

Physical Properties
Molecular Weight: 364.276 g/mol	logS: -5.40219	SlogP: 5.6277	Reactive groups: 0

Topological Properties
Globularity: 0.026035	Sterimol/B1: 2.097	Sterimol/B2: 2.4823	Sterimol/B3: 4.38272
Sterimol/B4: 6.36267	Sterimol/L: 19.4294

Surface and Volume Properties
Accessible surface: 601.867	Positive charged surface: 339.488	Negative charged surface: 262.379	Volume: 329
Hydrophobic surface: 536.205	Hydrophilic surface: 65.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.